[Wien] SOC Error

[Gavin Abo]

There have been several fixes and improvements to WIEN2k for spin orbit 
calculations since version 17.1 as seen in the updates list:

http://susi.theochem.tuwien.ac.at/reg_user/updates/

It is likely highly recommended to use the WIEN2k 19.1 as well as apply 
the fixes described in the mailing list archive.

I have the mailing list links to the spin orbit fixes (for init_so_lapw 
and hfpara_lapw) listed in the README at:

https://github.com/gsabo/WIEN2k-Patches/tree/master/19.1

On 10/2/2019 7:26 AM, Paresh Rout wrote:
>
> Dear all,
> I am doing SOC calculation in wien2k_17. I am getting some error in 
> between SCF calculation (around 9th or 10th cycle) as below.
>
> >   lapw2 -up -p   -c -so       (13:21:14) running LAPW2 in parallel mode
> **  LAPW2 crashed!
> 0.100u 0.064s 0:03.96 4.0%      0+0k 422+352io 8pf+0w
> error: command 
> /sw/xc40cle6/wien2k/17.1/cle6.05_intel18.0.1.163/wien2k-17.1/lapw2cpara 
> -up -c -so uplapw2.def   failed
>
> >   stop error
>
>  Could you please help me out with this?
>
> Best regards,
> Paresh
>
>
>
> Paresh Chandra Rout
> Postdoctoral Researcher
> King Abdullah University of Science and Technology (KAUST)
> Thuwal 23955-6900
> Kingdom of Saudi Arabia
> Mobile: +966 565671754
> Email address: paresh.rout at kaust.edu.sa <mailto:paresh.rout at kaust.edu.sa>
> 3231-WS13
>
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